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BDBM27670

E3L001087
Internal ID: BDB001087
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001087/BDB001087.sdf
Basic Properties
Compound ID
E3L001087
Internal ID
BDB001087
Molecular formula
C20H22FN3O3
Molecular weight
371.412000
Exact mass
371.164520
XLogP
1.5915
TPSA
84.6600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LDHQVBVDFHHHIU-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCNCC2)c1
Aliases
BDBM27670 (preferred) 2-{2-[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]ethoxy}benzamide (source_name) BDBM27670 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM27670 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27670 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCNCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001087/BDB001087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001087/BDB001087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001087/BDB001087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001087/BDB001087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001087/BDB001087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27670 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1